(1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C₃₇H₄₂BrN₇O₄ — CID 166767059

About (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 166767059) has the molecular formula C₃₇H₄₂BrN₇O₄ and a molecular weight of 728.69 g/mol. Its IUPAC name is (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

• Compound Name: (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
• PubChem CID: 166767059
• Molecular Formula: C₃₇H₄₂BrN₇O₄
• Molecular Weight: 728.69 g/mol
• Exact Mass: 727.25
• IUPAC Name: (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)C1[C@@H]3C
• InChI: InChI=1S/C37H42BrN7O4/c1-21-11-12-30(38)41-35(21)42-36(48)29-16-37-20-49-13-9-7-5-6-8-10-25-14-26(27-17-39-24(4)40-18-27)15-28-32(23(3)46)43-44(33(25)28)19-31(47)45(29)34(37)22(37)2/h11-12,14-15,17-18,22,29,34H,5-10,13,16,19-20H2,1-4H3,(H,41,42,48)/t22-,29-,34?,37+/m0/s1
• InChIKey: QOUVUZDSNYHDSI-RUYZVRNCSA-N
• XLogP: 6.24
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.69
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The IUPAC name of (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 166767059) is (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

What is the SMILES notation for (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The canonical SMILES for (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)C1[C@@H]3C.

What is the InChIKey of (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The InChIKey is QOUVUZDSNYHDSI-RUYZVRNCSA-N. The full InChI is InChI=1S/C37H42BrN7O4/c1-21-11-12-30(38)41-35(21)42-36(48)29-16-37-20-49-13-9-7-5-6-8-10-25-14-26(27-17-39-24(4)40-18-27)15-28-32(23(3)46)43-44(33(25)28)19-31(47)45(29)34(37)22(37)2/h11-12,14-15,17-18,22,29,34H,5-10,13,16,19-20H2,1-4H3,(H,41,42,48)/t22-,29-,34?,37+/m0/s1.

What are the key properties of (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

(1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 728.69 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 166767059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166767059 — identifiers, structure, computed properties (public domain)

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